(4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one

C10H13N3O — CID 97047881

IUPAC(4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
SMILESCc1cnc2c(c1)NC(=O)C[C@H](C)N2
InChIInChI=1S/C10H13N3O/c1-6-3-8-10(11-5-6)12-7(2)4-9(14)13-8/h3,5,7H,4H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyXCJLRWAPEUWDTK-ZETCQYMHSA-N
MW191.23 g/mol
LogP1.53
Rot. Bonds

About (4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one

(4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one (PubChem CID 97047881) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is (4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one.

Molecular Properties

Compound Name(4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
PubChem CID97047881
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name(4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
SMILESCc1cnc2c(c1)NC(=O)C[C@H](C)N2
InChIInChI=1S/C10H13N3O/c1-6-3-8-10(11-5-6)12-7(2)4-9(14)13-8/h3,5,7H,4H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeyXCJLRWAPEUWDTK-ZETCQYMHSA-N
XLogP1.53
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one?
The IUPAC name of (4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one (CID 97047881) is (4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one.
What is the SMILES notation for (4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one?
The canonical SMILES for (4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one is Cc1cnc2c(c1)NC(=O)C[C@H](C)N2.
What is the InChIKey of (4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one?
The InChIKey is XCJLRWAPEUWDTK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13N3O/c1-6-3-8-10(11-5-6)12-7(2)4-9(14)13-8/h3,5,7H,4H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one?
(4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one has a molecular weight of 191.23 g/mol, XLogP of 1.53, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one is sourced from PubChem (CID 97047881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).